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Showing Compound (20S,24E)-20,26-Dihydroxy-24-dammaren-3-one (FDB011278)

Record Information
Version1.0
Creation date2010-04-08 22:09:33 UTC
Update date2019-11-26 03:04:45 UTC
Primary IDFDB011278
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(20S,24E)-20,26-Dihydroxy-24-dammaren-3-one
Description(20S,24E)-20,26-Dihydroxy-24-dammaren-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (20S,24E)-20,26-Dihydroxy-24-dammaren-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number99891-80-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.00071 g/LALOGPS
logP6.03ALOGPS
logP6.12ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)-0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity136.6 m³·mol⁻¹ChemAxon
Polarizability55.81 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H50O3
IUPAC name14-[(5Z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one
InChI IdentifierInChI=1S/C30H50O3/c1-20(19-31)9-8-15-30(7,33)22-12-17-28(5)21(22)10-11-24-27(4)16-14-25(32)26(2,3)23(27)13-18-29(24,28)6/h9,21-24,31,33H,8,10-19H2,1-7H3/b20-9-
InChI KeyYYUILYGGEOINGF-UKWGHVSLSA-N
Isomeric SMILESC\C(CO)=C\CCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC21C
Average Molecular Weight458.7162
Monoisotopic Molecular Weight458.375995466
Classification
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.55%; H 10.99%; O 10.46%DFC
Melting PointMp 116-118°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]30D +30.6 (c, 0.6 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(20S,24E)-20,26-Dihydroxy-24-dammaren-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-2137900000-2ccaef322c382362c6c9Spectrum
Predicted GC-MS(20S,24E)-20,26-Dihydroxy-24-dammaren-3-one, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-1120290000-749daf0a2c5bf8859ff4Spectrum
Predicted GC-MS(20S,24E)-20,26-Dihydroxy-24-dammaren-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0000900000-1ede9fc8e21a78e1bd82Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bc-3017900000-31091f23defcc0797b6bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbi-5097100000-c6aaa524e335a1166f14Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-3a02e4ee9f19e04a54d3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0001900000-5f17756c8466e6aa78fcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0296-5016900000-6698c09b5ea134b0c6efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-85ad974a290dce519268Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0000900000-cb9213407589c7b6f27fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0003900000-43caaede676aee53faf5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0112900000-0a04589533e644e5e891Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6977800000-43dcb7b90f7d0279e95bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9880000000-4cd989b06faa2c399449Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33256
CRC / DFC (Dictionary of Food Compounds) IDGMM45-Q:GMM46-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference